München 2004 – scientific programme

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MO: Molekülphysik

MO 17: Poster II

MO 17.16: Poster

Thursday, March 25, 2004, 14:00–16:00, Schellingstr. 3

Use of point–group symmetries in the analysis of vibrational spectra — •Katya Rykhlinskaya and Stephan Fritzsche — Universität Kassel, Institut für Physik, D–34132 Kassel, Germany

In recent years, a large number of experiments has been carried out to study the properties of molecules and clusters. They often use the techniques of vibrational spectroscopy to resolve the geometrical structure and the bonds of the molecules. Two experimental techniques are known today to measure the vibrational spectra of the molecules: infrared absorption and Raman scattering [1]. However, in order to derive the symmetry and structure of the molecules from the observed spectra, they have to be combined with point group theory. To facilitate the use of this theory in vibrational spectroscopy, here we present and discuss a set of Maple procedures (called the Bethe package [2]). We show in particular how these procedures can be used to analyse the spectra from infrared and Raman spectroscopy. In addition, the interactive design of this package may help the user in following up the literature and in daily research work.

[1] D. C. Harris, M. D. Bertolucci, Symmetry and Spectroscopy (Dover Publication, New York, 1989).

[2] S. Fritzsche and K. Rykhlinskaya, Comp. Phys. Commun., submitted (2003).